(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 627170
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)C(C)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H31N5O/c1-14(2)19-21-10-15(11-22-19)12-23-8-6-17-16(13-23)4-5-18(25)24(17)9-7-20-3/h10-11,14,16-17,20H,4-9,12-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: WGORWSXRMKOYAW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-isopropylpyrimidin-5-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-isopropylpyrimidin-5-yl)methyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.857019
• LogD (pH = 7.4): -1.939834
• Log P: 0.8523059
• 摩尔折射率: 100.1776 cm^3
• 极化性: 38.88499 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.13
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6